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Common name


halofenozide

Formula


C18H19ClN2O2

CAS


112226-61-6

IUPAC name


4-chlorobenzoic acid 2-benzoyl-2-(1,1-dimethylethyl)hydrazide

SMILES


CC(C)(C)N(C(=O)c1ccccc1)NC(=O)c1ccc(cc1)Cl

INCHI


InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22)

Physicochemical Properties

Molecular weight:

330.809

Molar refractivity:

86.574

Num. bonds:

24

Num. double bonds:

10

Num. triple bonds:

0

Num. heavy atoms:

23

Num. nitrogen atom:

2

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

1

Num. H-bond acc:

2

Num. H-bond donors:

1

Complexity of system:

70.05

Lipophilicity

ALogP:

3.771

MLogP:

2.89

XLogP:

2.597

Water Solubility

CLogS:

-4.637

Geometric

PPSA-1:

379.693

PNSA-1:

249.119

RPCS:

1.944

RNCS:

2.611

THSA:

570.886

TPSA:

57.926

RHSA:

0.908

RPSA:

0.092

Electrostatic

RPCG:

0.157

RNCG:

0.153

Flexibility

Num. Rot. bonds:

4

Frac. of Rot. bonds:

0.167

Photostability

Num. arom. bonds:

14

Num. arom. atoms:

14

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

6

topoDiameter:

12

TopoPSA:

34.14
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.075

QEI:

0.62

Gau:

5.925